[(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C24H31F2N7O — CID 129114552

IUPAC[(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN1c1nc2c(c(Nc3cc([C@H]4CCC(F)(F)C4)[nH]n3)n1)CCC2)N1CCCC1
InChIInChI=1S/C24H31F2N7O/c25-24(26)9-8-15(14-24)18-13-20(31-30-18)28-21-16-5-3-6-17(16)27-23(29-21)33-12-4-7-19(33)22(34)32-10-1-2-11-32/h13,15,19H,1-12,14H2,(H2,27,28,29,30,31)/t15-,19-/m0/s1
InChIKeyZGELEGIYCBFIGC-KXBFYZLASA-N
MW471.56 g/mol
LogP3.93
Rot. Bonds5

About [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 129114552) has the molecular formula C24H31F2N7O and a molecular weight of 471.56 g/mol. Its IUPAC name is [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID129114552
Molecular FormulaC24H31F2N7O
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name[(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1CCCN1c1nc2c(c(Nc3cc([C@H]4CCC(F)(F)C4)[nH]n3)n1)CCC2)N1CCCC1
InChIInChI=1S/C24H31F2N7O/c25-24(26)9-8-15(14-24)18-13-20(31-30-18)28-21-16-5-3-6-17(16)27-23(29-21)33-12-4-7-19(33)22(34)32-10-1-2-11-32/h13,15,19H,1-12,14H2,(H2,27,28,29,30,31)/t15-,19-/m0/s1
InChIKeyZGELEGIYCBFIGC-KXBFYZLASA-N
XLogP3.93
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 129114552) is [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1CCCN1c1nc2c(c(Nc3cc([C@H]4CCC(F)(F)C4)[nH]n3)n1)CCC2)N1CCCC1.
What is the InChIKey of [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZGELEGIYCBFIGC-KXBFYZLASA-N. The full InChI is InChI=1S/C24H31F2N7O/c25-24(26)9-8-15(14-24)18-13-20(31-30-18)28-21-16-5-3-6-17(16)27-23(29-21)33-12-4-7-19(33)22(34)32-10-1-2-11-32/h13,15,19H,1-12,14H2,(H2,27,28,29,30,31)/t15-,19-/m0/s1.
What are the key properties of [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 471.56 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[5-[(1S)-3,3-difluorocyclopentyl]-1H-pyrazol-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 129114552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).