(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide

C22H25FN6O — CID 138606067

IUPAC(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
SMILESCC(C)N[C@H]1CCN(C(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)C[C@@H]1F
InChIInChI=1S/C22H25FN6O/c1-14(2)27-19-5-8-29(13-18(19)23)22(30)28-21-10-17-9-15(3-4-16(17)11-26-21)20-12-24-6-7-25-20/h3-4,6-7,9-12,14,18-19,27H,5,8,13H2,1-2H3,(H,26,28,30)/t18-,19-/m0/s1
InChIKeyOWHFXYWDDSMYBG-OALUTQOASA-N
MW408.48 g/mol
LogP3.63
Rot. Bonds4

About (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide

(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide (PubChem CID 138606067) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
PubChem CID138606067
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide
SMILESCC(C)N[C@H]1CCN(C(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)C[C@@H]1F
InChIInChI=1S/C22H25FN6O/c1-14(2)27-19-5-8-29(13-18(19)23)22(30)28-21-10-17-9-15(3-4-16(17)11-26-21)20-12-24-6-7-25-20/h3-4,6-7,9-12,14,18-19,27H,5,8,13H2,1-2H3,(H,26,28,30)/t18-,19-/m0/s1
InChIKeyOWHFXYWDDSMYBG-OALUTQOASA-N
XLogP3.63
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide with MolForge

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Related Compounds

(3S,4S)-3-fluoro-4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559175
(1R,4R)-5-methyl-N-(6-pyrazin-2-ylisoquinolin-3-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 138606111
1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606157
1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-pyrazin-2-ylisoquinolin-3-yl)urea
CID 138606043
1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
1-[(3S,4S)-4-amino-3-fluoropiperidin-1-yl]-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
CID 161114502
N-[1-[4-(2-fluoroethylamino)piperidin-1-yl]ethenyl]-6-pyrazin-2-ylisoquinolin-3-amine
CID 142575437
(3R,4R)-4-amino-3-fluoro-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138559085
4-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]piperidine-1-carboxamide
CID 138580180
4-(4-methylpiperazin-1-yl)-N-(6-pyridazin-3-ylisoquinolin-3-yl)piperidine-1-carboxamide
CID 138606080
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
1-(4-morpholin-4-ylpiperidin-1-yl)-2-(6-pyrazin-2-ylisoquinolin-3-yl)ethanone
CID 158885542

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide (CID 138606067) is (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide is CC(C)N[C@H]1CCN(C(=O)Nc2cc3cc(-c4cnccn4)ccc3cn2)C[C@@H]1F.
What is the InChIKey of (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide?
The InChIKey is OWHFXYWDDSMYBG-OALUTQOASA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14(2)27-19-5-8-29(13-18(19)23)22(30)28-21-10-17-9-15(3-4-16(17)11-26-21)20-12-24-6-7-25-20/h3-4,6-7,9-12,14,18-19,27H,5,8,13H2,1-2H3,(H,26,28,30)/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide?
(3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-fluoro-4-(propan-2-ylamino)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 138606067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).