(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide

C30H31F2N9O4 — CID 156780645

IUPAC(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](N)CNC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C30H31F2N9O4/c1-16-10-18(2-3-20(16)29(43)38-12-17(34)13-39-30(44)22-11-19(42)14-36-22)40-27-28-37-15-23(41(28)8-7-35-27)21-4-5-24(45-9-6-33)26(32)25(21)31/h2-5,7-8,10,15,17,19,22,36,42H,9,11-14,34H2,1H3,(H,35,40)(H,38,43)(H,39,44)/t17-,19-,22+/m1/s1
InChIKeyKMPUBBCALNAHHM-JUXOCIIHSA-N
MW619.63 g/mol
LogP1.52
Rot. Bonds11

About (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156780645) has the molecular formula C30H31F2N9O4 and a molecular weight of 619.63 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID156780645
Molecular FormulaC30H31F2N9O4
Molecular Weight619.63 g/mol
Exact Mass619.25
IUPAC Name(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](N)CNC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C30H31F2N9O4/c1-16-10-18(2-3-20(16)29(43)38-12-17(34)13-39-30(44)22-11-19(42)14-36-22)40-27-28-37-15-23(41(28)8-7-35-27)21-4-5-24(45-9-6-33)26(32)25(21)31/h2-5,7-8,10,15,17,19,22,36,42H,9,11-14,34H2,1H3,(H,35,40)(H,38,43)(H,39,44)/t17-,19-,22+/m1/s1
InChIKeyKMPUBBCALNAHHM-JUXOCIIHSA-N
XLogP1.52
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156780645) is (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1cc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)ccc1C(=O)NC[C@@H](N)CNC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KMPUBBCALNAHHM-JUXOCIIHSA-N. The full InChI is InChI=1S/C30H31F2N9O4/c1-16-10-18(2-3-20(16)29(43)38-12-17(34)13-39-30(44)22-11-19(42)14-36-22)40-27-28-37-15-23(41(28)8-7-35-27)21-4-5-24(45-9-6-33)26(32)25(21)31/h2-5,7-8,10,15,17,19,22,36,42H,9,11-14,34H2,1H3,(H,35,40)(H,38,43)(H,39,44)/t17-,19-,22+/m1/s1.
What are the key properties of (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 619.63 g/mol, XLogP of 1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(2R)-2-amino-3-[[4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzoyl]amino]propyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156780645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).