4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

C36H42FN9O3 — CID 164539399

IUPAC4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCCC1
InChIInChI=1S/C36H42FN9O3/c37-30(10-15-44-12-1-2-13-44)35(47)42-28-4-3-14-45(23-28)22-25-9-11-38-32(20-25)36(48)41-27-7-5-26(6-8-27)31-21-29-33(43-31)39-24-40-34(29)46-16-18-49-19-17-46/h5-11,20-21,24,28H,1-4,12-19,22-23H2,(H,41,48)(H,42,47)(H,39,40,43)/b30-10-
InChIKeyBNWVZKVUBXDUGX-TWUOJQIPSA-N
MW667.79 g/mol
LogP4.14
Rot. Bonds10

About 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide

4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (PubChem CID 164539399) has the molecular formula C36H42FN9O3 and a molecular weight of 667.79 g/mol. Its IUPAC name is 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
PubChem CID164539399
Molecular FormulaC36H42FN9O3
Molecular Weight667.79 g/mol
Exact Mass667.34
IUPAC Name4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCCC1
InChIInChI=1S/C36H42FN9O3/c37-30(10-15-44-12-1-2-13-44)35(47)42-28-4-3-14-45(23-28)22-25-9-11-38-32(20-25)36(48)41-27-7-5-26(6-8-27)31-21-29-33(43-31)39-24-40-34(29)46-16-18-49-19-17-46/h5-11,20-21,24,28H,1-4,12-19,22-23H2,(H,41,48)(H,42,47)(H,39,40,43)/b30-10-
InChIKeyBNWVZKVUBXDUGX-TWUOJQIPSA-N
XLogP4.14
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.79
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide (CID 164539399) is 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is O=C(NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1)/C(F)=C/CN1CCCC1.
What is the InChIKey of 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is BNWVZKVUBXDUGX-TWUOJQIPSA-N. The full InChI is InChI=1S/C36H42FN9O3/c37-30(10-15-44-12-1-2-13-44)35(47)42-28-4-3-14-45(23-28)22-25-9-11-38-32(20-25)36(48)41-27-7-5-26(6-8-27)31-21-29-33(43-31)39-24-40-34(29)46-16-18-49-19-17-46/h5-11,20-21,24,28H,1-4,12-19,22-23H2,(H,41,48)(H,42,47)(H,39,40,43)/b30-10-.
What are the key properties of 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide?
4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 667.79 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(Z)-2-fluoro-4-pyrrolidin-1-ylbut-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164539399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).