[(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol

C27H24F3N9O3S — CID 167426960

IUPAC[(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N4C[C@H]5C[C@@]5(CO)C4)c(C#Cc4cnn(C(F)(F)F)c4)cn3)n2)cn1
InChIInChI=1S/C27H24F3N9O3S/c28-27(29,30)38-12-17(9-33-38)1-2-18-10-32-24(7-22(18)37-14-20-8-26(20,15-37)16-40)35-23-5-6-31-25(36-23)19-11-34-39(13-19)43(41,42)21-3-4-21/h5-7,9-13,20-21,40H,3-4,8,14-16H2,(H,31,32,35,36)/t20-,26+/m1/s1
InChIKeyDTLHKXCKGZGHHI-IBVKSMDESA-N
MW611.61 g/mol
LogP2.71
Rot. Bonds7

About [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol

[(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol (PubChem CID 167426960) has the molecular formula C27H24F3N9O3S and a molecular weight of 611.61 g/mol. Its IUPAC name is [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol.

Molecular Properties

Compound Name[(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol
PubChem CID167426960
Molecular FormulaC27H24F3N9O3S
Molecular Weight611.61 g/mol
Exact Mass611.17
IUPAC Name[(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N4C[C@H]5C[C@@]5(CO)C4)c(C#Cc4cnn(C(F)(F)F)c4)cn3)n2)cn1
InChIInChI=1S/C27H24F3N9O3S/c28-27(29,30)38-12-17(9-33-38)1-2-18-10-32-24(7-22(18)37-14-20-8-26(20,15-37)16-40)35-23-5-6-31-25(36-23)19-11-34-39(13-19)43(41,42)21-3-4-21/h5-7,9-13,20-21,40H,3-4,8,14-16H2,(H,31,32,35,36)/t20-,26+/m1/s1
InChIKeyDTLHKXCKGZGHHI-IBVKSMDESA-N
XLogP2.71
TPSA143.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
The IUPAC name of [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol (CID 167426960) is [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol.
What is the SMILES notation for [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
The canonical SMILES for [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(N4C[C@H]5C[C@@]5(CO)C4)c(C#Cc4cnn(C(F)(F)F)c4)cn3)n2)cn1.
What is the InChIKey of [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
The InChIKey is DTLHKXCKGZGHHI-IBVKSMDESA-N. The full InChI is InChI=1S/C27H24F3N9O3S/c28-27(29,30)38-12-17(9-33-38)1-2-18-10-32-24(7-22(18)37-14-20-8-26(20,15-37)16-40)35-23-5-6-31-25(36-23)19-11-34-39(13-19)43(41,42)21-3-4-21/h5-7,9-13,20-21,40H,3-4,8,14-16H2,(H,31,32,35,36)/t20-,26+/m1/s1.
What are the key properties of [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
[(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol has a molecular weight of 611.61 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-yl]methanol is sourced from PubChem (CID 167426960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).