1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C30H27F2N9O3 — CID 67294486

IUPAC1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(OC(F)F)cc4)nc3)cnn2c1N
InChIInChI=1S/C30H27F2N9O3/c1-15(42)24-25(18-10-19-5-6-20(11-18)40(19)29(43)27-35-14-36-39-27)38-28-22(13-37-41(28)26(24)33)17-4-9-23(34-12-17)16-2-7-21(8-3-16)44-30(31)32/h2-4,7-9,12-14,18-20,30H,5-6,10-11,33H2,1H3,(H,35,36,39)/t18?,19-,20+
InChIKeyCESUENFFUCQGSB-IHWFROFDSA-N
MW599.60 g/mol
LogP4.51
Rot. Bonds7

About 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67294486) has the molecular formula C30H27F2N9O3 and a molecular weight of 599.60 g/mol. Its IUPAC name is 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67294486
Molecular FormulaC30H27F2N9O3
Molecular Weight599.60 g/mol
Exact Mass599.22
IUPAC Name1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(OC(F)F)cc4)nc3)cnn2c1N
InChIInChI=1S/C30H27F2N9O3/c1-15(42)24-25(18-10-19-5-6-20(11-18)40(19)29(43)27-35-14-36-39-27)38-28-22(13-37-41(28)26(24)33)17-4-9-23(34-12-17)16-2-7-21(8-3-16)44-30(31)32/h2-4,7-9,12-14,18-20,30H,5-6,10-11,33H2,1H3,(H,35,36,39)/t18?,19-,20+
InChIKeyCESUENFFUCQGSB-IHWFROFDSA-N
XLogP4.51
TPSA157.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.60
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67294486) is 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(OC(F)F)cc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is CESUENFFUCQGSB-IHWFROFDSA-N. The full InChI is InChI=1S/C30H27F2N9O3/c1-15(42)24-25(18-10-19-5-6-20(11-18)40(19)29(43)27-35-14-36-39-27)38-28-22(13-37-41(28)26(24)33)17-4-9-23(34-12-17)16-2-7-21(8-3-16)44-30(31)32/h2-4,7-9,12-14,18-20,30H,5-6,10-11,33H2,1H3,(H,35,36,39)/t18?,19-,20+.
What are the key properties of 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 599.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-[4-(difluoromethoxy)phenyl]-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67294486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).