1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H35ClF2N8O2 — CID 166819540

IUPAC1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCCN3Cc2c(Cl)c(F)cc3[nH]ncc23)CC1
InChIInChI=1S/C30H35ClF2N8O2/c1-2-25(42)38-9-11-39(12-10-38)27-20-5-3-7-40(17-22-21-15-34-37-24(21)13-23(33)26(22)31)28(20)36-29(35-27)43-18-30-6-4-8-41(30)16-19(32)14-30/h2,13,15,19H,1,3-12,14,16-18H2,(H,34,37)/t19-,30?/m1/s1
InChIKeyYDBJVWHTKBTDHK-HZRSZRRBSA-N
MW613.11 g/mol
LogP3.89
Rot. Bonds7

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166819540) has the molecular formula C30H35ClF2N8O2 and a molecular weight of 613.11 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166819540
Molecular FormulaC30H35ClF2N8O2
Molecular Weight613.11 g/mol
Exact Mass612.25
IUPAC Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCCN3Cc2c(Cl)c(F)cc3[nH]ncc23)CC1
InChIInChI=1S/C30H35ClF2N8O2/c1-2-25(42)38-9-11-39(12-10-38)27-20-5-3-7-40(17-22-21-15-34-37-24(21)13-23(33)26(22)31)28(20)36-29(35-27)43-18-30-6-4-8-41(30)16-19(32)14-30/h2,13,15,19H,1,3-12,14,16-18H2,(H,34,37)/t19-,30?/m1/s1
InChIKeyYDBJVWHTKBTDHK-HZRSZRRBSA-N
XLogP3.89
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.11
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

9-chloro-32-fluoro-26-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5,6,16,23,25,27-hexazahexacyclo[26.3.1.119,23.02,10.03,7.024,29]tritriaconta-1(32),2,4,7,9,24,26,28,30-nonaen-15-one
CID 170957475
(17S,19R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-19-hydroxy-5,6,16,21,23,25,29-heptazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaen-15-one
CID 172637890
2-[(2S)-4-[8-[1-(5-chloro-6-fluoro-1H-indazol-4-yl)-2,2,2-trifluoroethyl]-2-[[(5S)-5-fluoro-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166819291
6-chloro-7-(5-chloro-6-methyl-1H-indazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 167161945
(17R)-9-chloro-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-16,18-dioxa-5,6,21,23,25,29-hexazahexacyclo[24.3.1.117,21.02,10.03,7.022,27]hentriaconta-1(29),2,4,7,9,22,24,26(30),27-nonaene
CID 177285038
18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,14,15,25-hexazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6,8,10(33),11,13,16,18-nonaen-24-one
CID 170957224
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-propoxypyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 159948083
18-chloro-33-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-29-oxa-1,3,5,9,14,15,25-heptazahexacyclo[25.4.1.16,10.02,7.011,19.012,16]tritriaconta-2,4,6(33),7,9,11,13,16,18-nonaen-24-one
CID 170957242
1-[(2R)-4-[8-cyclopropyloxy-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413460
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(pyridin-2-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139345927
1-[7-(5,6-dimethyl-1H-indazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164534479
7-[5-[chloro(difluoro)methoxy]-6-methyl-1H-indazol-4-yl]-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 175795006

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 166819540) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCCN3Cc2c(Cl)c(F)cc3[nH]ncc23)CC1.
What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YDBJVWHTKBTDHK-HZRSZRRBSA-N. The full InChI is InChI=1S/C30H35ClF2N8O2/c1-2-25(42)38-9-11-39(12-10-38)27-20-5-3-7-40(17-22-21-15-34-37-24(21)13-23(33)26(22)31)28(20)36-29(35-27)43-18-30-6-4-8-41(30)16-19(32)14-30/h2,13,15,19H,1,3-12,14,16-18H2,(H,34,37)/t19-,30?/m1/s1.
What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 613.11 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166819540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).