1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H29ClF2N8O3 — CID 139345759

IUPAC1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C28H29ClF2N8O3/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36)/t28-/m0/s1
InChIKeyHQJAFYXZWFKXEI-NDEPHWFRSA-N
MW599.04 g/mol
LogP4.13
Rot. Bonds7

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345759) has the molecular formula C28H29ClF2N8O3 and a molecular weight of 599.04 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-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)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345759
Molecular FormulaC28H29ClF2N8O3
Molecular Weight599.04 g/mol
Exact Mass598.20
IUPAC Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C28H29ClF2N8O3/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36)/t28-/m0/s1
InChIKeyHQJAFYXZWFKXEI-NDEPHWFRSA-N
XLogP4.13
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.04
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-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)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345759) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-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)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-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)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@]3(F)CCCN(C)C3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.
What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HQJAFYXZWFKXEI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29ClF2N8O3/c1-3-21(40)38-9-11-39(12-10-38)25-17-5-7-32-26(42-24-18-14-33-36-20(18)13-19(30)22(24)29)23(17)34-27(35-25)41-16-28(31)6-4-8-37(2)15-28/h3,5,7,13-14H,1,4,6,8-12,15-16H2,2H3,(H,33,36)/t28-/m0/s1.
What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 599.04 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[[(3S)-3-fluoro-1-methylpiperidin-3-yl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).