[(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C31H29F2N9O2 — CID 71136005

IUPAC[(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(CC[C@H]5CC(C)=CN5C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F
InChIInChI=1S/C31H29F2N9O2/c1-16-11-19(41(14-16)31(43)29-36-15-37-40-29)6-9-23-25(17-3-4-17)28(34)42-30(39-23)21(13-38-42)18-5-8-22(35-12-18)20-7-10-24(44-2)27(33)26(20)32/h5,7-8,10,12-15,17,19H,3-4,6,9,11,34H2,1-2H3,(H,36,37,40)/t19-/m0/s1
InChIKeyUVEMPKCIORBNTJ-IBGZPJMESA-N
MW597.63 g/mol
LogP5.07
Rot. Bonds8

About [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 71136005) has the molecular formula C31H29F2N9O2 and a molecular weight of 597.63 g/mol. Its IUPAC name is [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID71136005
Molecular FormulaC31H29F2N9O2
Molecular Weight597.63 g/mol
Exact Mass597.24
IUPAC Name[(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(CC[C@H]5CC(C)=CN5C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F
InChIInChI=1S/C31H29F2N9O2/c1-16-11-19(41(14-16)31(43)29-36-15-37-40-29)6-9-23-25(17-3-4-17)28(34)42-30(39-23)21(13-38-42)18-5-8-22(35-12-18)20-7-10-24(44-2)27(33)26(20)32/h5,7-8,10,12-15,17,19H,3-4,6,9,11,34H2,1-2H3,(H,36,37,40)/t19-/m0/s1
InChIKeyUVEMPKCIORBNTJ-IBGZPJMESA-N
XLogP5.07
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 71136005) is [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ccc(-c3cnn4c(N)c(C5CC5)c(CC[C@H]5CC(C)=CN5C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F.
What is the InChIKey of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is UVEMPKCIORBNTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29F2N9O2/c1-16-11-19(41(14-16)31(43)29-36-15-37-40-29)6-9-23-25(17-3-4-17)28(34)42-30(39-23)21(13-38-42)18-5-8-22(35-12-18)20-7-10-24(44-2)27(33)26(20)32/h5,7-8,10,12-15,17,19H,3-4,6,9,11,34H2,1-2H3,(H,36,37,40)/t19-/m0/s1.
What are the key properties of [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 597.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-[7-amino-6-cyclopropyl-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 71136005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).