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

C26H30ClFN6O2 — CID 163277915

IUPACtrans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5F)CC4)c(Cl)cc3cn2)n1
InChIInChI=1S/C26H30ClFN6O2/c1-26(15-36-14-23(26)28)34-7-5-33(6-8-34)22-10-16-11-24(29-13-17(16)9-20(22)27)30-25(35)19-12-18(19)21-3-4-32(2)31-21/h3-4,9-11,13,18-19,23H,5-8,12,14-15H2,1-2H3,(H,29,30,35)/t18-,19-,23+,26-/m0/s1
InChIKeyOZZAQINGQWCQAW-IKQGVXATSA-N
MW513.02 g/mol
LogP3.61
Rot. Bonds5

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

trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 163277915) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
PubChem CID163277915
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Nametrans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5F)CC4)c(Cl)cc3cn2)n1
InChIInChI=1S/C26H30ClFN6O2/c1-26(15-36-14-23(26)28)34-7-5-33(6-8-34)22-10-16-11-24(29-13-17(16)9-20(22)27)30-25(35)19-12-18(19)21-3-4-32(2)31-21/h3-4,9-11,13,18-19,23H,5-8,12,14-15H2,1-2H3,(H,29,30,35)/t18-,19-,23+,26-/m0/s1
InChIKeyOZZAQINGQWCQAW-IKQGVXATSA-N
XLogP3.61
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 163277915) is trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is Cn1ccc([C@H]2C[C@@H]2C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5F)CC4)c(Cl)cc3cn2)n1.
What is the InChIKey of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The InChIKey is OZZAQINGQWCQAW-IKQGVXATSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-26(15-36-14-23(26)28)34-7-5-33(6-8-34)22-10-16-11-24(29-13-17(16)9-20(22)27)30-25(35)19-12-18(19)21-3-4-32(2)31-21/h3-4,9-11,13,18-19,23H,5-8,12,14-15H2,1-2H3,(H,29,30,35)/t18-,19-,23+,26-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).