trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

C27H30FN5O3 — CID 163277687

IUPACtrans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5ccccn5)ncc4cc3F)CC2)COC[C@@H]1O
InChIInChI=1S/C27H30FN5O3/c1-27(16-36-15-24(27)34)33-8-6-32(7-9-33)23-11-17-12-25(30-14-18(17)10-21(23)28)31-26(35)20-13-19(20)22-4-2-3-5-29-22/h2-5,10-12,14,19-20,24,34H,6-9,13,15-16H2,1H3,(H,30,31,35)/t19-,20-,24-,27+/m0/s1
InChIKeyRFMLGEYHPBTCFW-PSSCRBPISA-N
MW491.57 g/mol
LogP2.78
Rot. Bonds5

About trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 163277687) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
PubChem CID163277687
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Nametrans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
SMILESC[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5ccccn5)ncc4cc3F)CC2)COC[C@@H]1O
InChIInChI=1S/C27H30FN5O3/c1-27(16-36-15-24(27)34)33-8-6-32(7-9-33)23-11-17-12-25(30-14-18(17)10-21(23)28)31-26(35)20-13-19(20)22-4-2-3-5-29-22/h2-5,10-12,14,19-20,24,34H,6-9,13,15-16H2,1H3,(H,30,31,35)/t19-,20-,24-,27+/m0/s1
InChIKeyRFMLGEYHPBTCFW-PSSCRBPISA-N
XLogP2.78
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide (CID 163277687) is trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is C[C@@]1(N2CCN(c3cc4cc(NC(=O)[C@H]5C[C@@H]5c5ccccn5)ncc4cc3F)CC2)COC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
The InChIKey is RFMLGEYHPBTCFW-PSSCRBPISA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-27(16-36-15-24(27)34)33-8-6-32(7-9-33)23-11-17-12-25(30-14-18(17)10-21(23)28)31-26(35)20-13-19(20)22-4-2-3-5-29-22/h2-5,10-12,14,19-20,24,34H,6-9,13,15-16H2,1H3,(H,30,31,35)/t19-,20-,24-,27+/m0/s1.
What are the key properties of trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163277687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).