N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide

C24H24FN9O — CID 118638751

IUPACN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)C4CCCN4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C24H24FN9O/c25-17-6-9-34(14-17)22-15(11-26)10-16(12-30-22)19-5-8-28-24(32-19)31-18-3-4-21(29-13-18)33-23(35)20-2-1-7-27-20/h3-5,8,10,12-13,17,20,27H,1-2,6-7,9,14H2,(H,28,31,32)(H,29,33,35)/t17-,20?/m0/s1
InChIKeyGPBCQCOFJLIFNX-DIMJTDRSSA-N
MW473.52 g/mol
LogP2.79
Rot. Bonds6

About N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide

N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 118638751) has the molecular formula C24H24FN9O and a molecular weight of 473.52 g/mol. Its IUPAC name is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID118638751
Molecular FormulaC24H24FN9O
Molecular Weight473.52 g/mol
Exact Mass473.21
IUPAC NameN-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)C4CCCN4)nc3)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C24H24FN9O/c25-17-6-9-34(14-17)22-15(11-26)10-16(12-30-22)19-5-8-28-24(32-19)31-18-3-4-21(29-13-18)33-23(35)20-2-1-7-27-20/h3-5,8,10,12-13,17,20,27H,1-2,6-7,9,14H2,(H,28,31,32)(H,29,33,35)/t17-,20?/m0/s1
InChIKeyGPBCQCOFJLIFNX-DIMJTDRSSA-N
XLogP2.79
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide (CID 118638751) is N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide is N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)C4CCCN4)nc3)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is GPBCQCOFJLIFNX-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H24FN9O/c25-17-6-9-34(14-17)22-15(11-26)10-16(12-30-22)19-5-8-28-24(32-19)31-18-3-4-21(29-13-18)33-23(35)20-2-1-7-27-20/h3-5,8,10,12-13,17,20,27H,1-2,6-7,9,14H2,(H,28,31,32)(H,29,33,35)/t17-,20?/m0/s1.
What are the key properties of N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide?
N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[5-cyano-6-[(3S)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118638751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).