8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one

C35H36F2N8O2 — CID 176890160

IUPAC8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one
SMILESCCc1cccc2cc3[nH]ncc3c(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H36F2N8O2/c1-2-20-6-3-7-21-12-25-23(16-39-43-25)28(27(20)21)31-29(37)30-24(15-38-31)32(44-10-4-8-34(18-44)14-26(46)42-34)41-33(40-30)47-19-35-9-5-11-45(35)17-22(36)13-35/h3,6-7,12,15-16,22H,2,4-5,8-11,13-14,17-19H2,1H3,(H,39,43)(H,42,46)/t22-,34?,35+/m1/s1
InChIKeyOGMRGFREMQAQRW-SPNTYNDGSA-N
MW638.72 g/mol
LogP5.24
Rot. Bonds6

About 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one

8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 176890160) has the molecular formula C35H36F2N8O2 and a molecular weight of 638.72 g/mol. Its IUPAC name is 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

Compound Name8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one
PubChem CID176890160
Molecular FormulaC35H36F2N8O2
Molecular Weight638.72 g/mol
Exact Mass638.29
IUPAC Name8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one
SMILESCCc1cccc2cc3[nH]ncc3c(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C35H36F2N8O2/c1-2-20-6-3-7-21-12-25-23(16-39-43-25)28(27(20)21)31-29(37)30-24(15-38-31)32(44-10-4-8-34(18-44)14-26(46)42-34)41-33(40-30)47-19-35-9-5-11-45(35)17-22(36)13-35/h3,6-7,12,15-16,22H,2,4-5,8-11,13-14,17-19H2,1H3,(H,39,43)(H,42,46)/t22-,34?,35+/m1/s1
InChIKeyOGMRGFREMQAQRW-SPNTYNDGSA-N
XLogP5.24
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.72
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one with MolForge

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Related Compounds

(5R)-9-[7-(5-ethyl-6-fluoro-1H-benzo[f]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]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 175977632
8-[7-(7,8-difluoro-3-hydroxynaphthalen-1-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]-1,8-diazaspiro[3.5]nonan-2-one
CID 164534862
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
(11R,13S,18R)-30-fluoro-24-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9,18-dimethyl-15-oxa-5,6,17,21,23,25,29-heptazaheptacyclo[24.3.1.118,21.02,10.03,7.011,13.022,27]hentriaconta-1(29),2(10),3(7),4,8,22,24,26(30),27-nonaen-16-one
CID 177330360
[(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[5-[(Z)-prop-1-enyl]-6-(trifluoromethyl)-1H-indazol-4-yl]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl] formate
CID 177150174
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(5-ethylisoquinolin-4-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167566101
7-(6-chloro-5-methyl-1H-indazol-4-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 164521637
5-chloro-4-[4-(2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175977162
(5R)-9-[7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decane-2,4-dione
CID 169126402
9-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-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]-2λ6-thia-1,9-diazaspiro[4.5]decane 2,2-dioxide
CID 175977219
(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
(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

Frequently Asked Questions

What is the IUPAC name of 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one?
The IUPAC name of 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one (CID 176890160) is 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one.
What is the SMILES notation for 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one?
The canonical SMILES for 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one is CCc1cccc2cc3[nH]ncc3c(-c3ncc4c(N5CCCC6(CC(=O)N6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one?
The InChIKey is OGMRGFREMQAQRW-SPNTYNDGSA-N. The full InChI is InChI=1S/C35H36F2N8O2/c1-2-20-6-3-7-21-12-25-23(16-39-43-25)28(27(20)21)31-29(37)30-24(15-38-31)32(44-10-4-8-34(18-44)14-26(46)42-34)41-33(40-30)47-19-35-9-5-11-45(35)17-22(36)13-35/h3,6-7,12,15-16,22H,2,4-5,8-11,13-14,17-19H2,1H3,(H,39,43)(H,42,46)/t22-,34?,35+/m1/s1.
What are the key properties of 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one?
8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 638.72 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-(5-ethyl-1H-benzo[f]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]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 176890160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).