trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H31ClFN5O2 — CID 172536313

IUPACtrans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5F)CC4)c(Cl)cc3cn2)cn1
InChIInChI=1S/C27H31ClFN5O2/c1-27(15-36-14-24(27)29)34-5-3-16(4-6-34)21-7-17-9-25(30-11-18(17)8-23(21)28)32-26(35)22-10-20(22)19-12-31-33(2)13-19/h7-9,11-13,16,20,22,24H,3-6,10,14-15H2,1-2H3,(H,30,32,35)/t20-,22+,24+,27-/m1/s1
InChIKeyFBYAOHCKSLUPLB-LQZFSELZSA-N
MW512.03 g/mol
LogP4.67
Rot. Bonds5

About trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 172536313) has the molecular formula C27H31ClFN5O2 and a molecular weight of 512.03 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID172536313
Molecular FormulaC27H31ClFN5O2
Molecular Weight512.03 g/mol
Exact Mass511.22
IUPAC Nametrans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5F)CC4)c(Cl)cc3cn2)cn1
InChIInChI=1S/C27H31ClFN5O2/c1-27(15-36-14-24(27)29)34-5-3-16(4-6-34)21-7-17-9-25(30-11-18(17)8-23(21)28)32-26(35)22-10-20(22)19-12-31-33(2)13-19/h7-9,11-13,16,20,22,24H,3-6,10,14-15H2,1-2H3,(H,30,32,35)/t20-,22+,24+,27-/m1/s1
InChIKeyFBYAOHCKSLUPLB-LQZFSELZSA-N
XLogP4.67
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 172536313) is trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5F)CC4)c(Cl)cc3cn2)cn1.
What is the InChIKey of trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is FBYAOHCKSLUPLB-LQZFSELZSA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c1-27(15-36-14-24(27)29)34-5-3-16(4-6-34)21-7-17-9-25(30-11-18(17)8-23(21)28)32-26(35)22-10-20(22)19-12-31-33(2)13-19/h7-9,11-13,16,20,22,24H,3-6,10,14-15H2,1-2H3,(H,30,32,35)/t20-,22+,24+,27-/m1/s1.
What are the key properties of trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 512.03 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).