trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H22ClFN6O2 — CID 140921538

IUPACtrans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)[C@H]3C(C)[C@@H]3c3cnn(C)c3)ncc2c(Cl)c1F
InChIInChI=1S/C27H22ClFN6O2/c1-13-6-20(27-30-4-5-37-27)31-10-18(13)17-7-15-8-21(32-11-19(15)24(28)25(17)29)34-26(36)23-14(2)22(23)16-9-33-35(3)12-16/h4-12,14,22-23H,1-3H3,(H,32,34,36)/t14?,22-,23+/m1/s1
InChIKeySMPVOYHBJBXUFS-CSIUICTJSA-N
MW516.96 g/mol
LogP5.77
Rot. Bonds5

About trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 140921538) has the molecular formula C27H22ClFN6O2 and a molecular weight of 516.96 g/mol. Its IUPAC name is trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID140921538
Molecular FormulaC27H22ClFN6O2
Molecular Weight516.96 g/mol
Exact Mass516.15
IUPAC Nametrans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)[C@H]3C(C)[C@@H]3c3cnn(C)c3)ncc2c(Cl)c1F
InChIInChI=1S/C27H22ClFN6O2/c1-13-6-20(27-30-4-5-37-27)31-10-18(13)17-7-15-8-21(32-11-19(15)24(28)25(17)29)34-26(36)23-14(2)22(23)16-9-33-35(3)12-16/h4-12,14,22-23H,1-3H3,(H,32,34,36)/t14?,22-,23+/m1/s1
InChIKeySMPVOYHBJBXUFS-CSIUICTJSA-N
XLogP5.77
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.96
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 140921538) is trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)[C@H]3C(C)[C@@H]3c3cnn(C)c3)ncc2c(Cl)c1F.
What is the InChIKey of trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is SMPVOYHBJBXUFS-CSIUICTJSA-N. The full InChI is InChI=1S/C27H22ClFN6O2/c1-13-6-20(27-30-4-5-37-27)31-10-18(13)17-7-15-8-21(32-11-19(15)24(28)25(17)29)34-26(36)23-14(2)22(23)16-9-33-35(3)12-16/h4-12,14,22-23H,1-3H3,(H,32,34,36)/t14?,22-,23+/m1/s1.
What are the key properties of trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 516.96 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[8-chloro-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140921538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).