(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C38H43FN8O3 — CID 145219661

IUPAC(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccc32)C1)N1CCN(C2(C)COC2)CC1
InChIInChI=1S/C38H43FN8O3/c1-37(2,45-16-18-46(19-17-45)38(3)24-49-25-38)21-26(22-40)36(48)44-15-7-8-27(23-44)47-32-13-14-42-35(41)33(32)34(43-47)30-12-11-29(20-31(30)39)50-28-9-5-4-6-10-28/h4-6,9-14,20-21,27H,7-8,15-19,23-25H2,1-3H3,(H2,41,42)/b26-21+/t27-/m1/s1
InChIKeyRPRVNDMERXYWKS-QBGJMPKQSA-N
MW678.81 g/mol
LogP5.41
Rot. Bonds8

About (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 145219661) has the molecular formula C38H43FN8O3 and a molecular weight of 678.81 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID145219661
Molecular FormulaC38H43FN8O3
Molecular Weight678.81 g/mol
Exact Mass678.34
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccc32)C1)N1CCN(C2(C)COC2)CC1
InChIInChI=1S/C38H43FN8O3/c1-37(2,45-16-18-46(19-17-45)38(3)24-49-25-38)21-26(22-40)36(48)44-15-7-8-27(23-44)47-32-13-14-42-35(41)33(32)34(43-47)30-12-11-29(20-31(30)39)50-28-9-5-4-6-10-28/h4-6,9-14,20-21,27H,7-8,15-19,23-25H2,1-3H3,(H2,41,42)/b26-21+/t27-/m1/s1
InChIKeyRPRVNDMERXYWKS-QBGJMPKQSA-N
XLogP5.41
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 145219661) is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccc32)C1)N1CCN(C2(C)COC2)CC1.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is RPRVNDMERXYWKS-QBGJMPKQSA-N. The full InChI is InChI=1S/C38H43FN8O3/c1-37(2,45-16-18-46(19-17-45)38(3)24-49-25-38)21-26(22-40)36(48)44-15-7-8-27(23-44)47-32-13-14-42-35(41)33(32)34(43-47)30-12-11-29(20-31(30)39)50-28-9-5-4-6-10-28/h4-6,9-14,20-21,27H,7-8,15-19,23-25H2,1-3H3,(H2,41,42)/b26-21+/t27-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 678.81 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 145219661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).