(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide

C22H26FN5O2 — CID 138559121

IUPAC(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4CC[C@H](NC(C)C)[C@@H](F)C4)cc3c2)o1
InChIInChI=1S/C22H26FN5O2/c1-13(2)26-19-6-7-28(12-18(19)23)22(29)27-21-9-17-8-15(4-5-16(17)10-25-21)20-11-24-14(3)30-20/h4-5,8-11,13,18-19,26H,6-7,12H2,1-3H3,(H,25,27,29)/t18-,19-/m0/s1
InChIKeyYAECRUXOGBZFEL-OALUTQOASA-N
MW411.48 g/mol
LogP4.14
Rot. Bonds4

About (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide

(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide (PubChem CID 138559121) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide
PubChem CID138559121
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4CC[C@H](NC(C)C)[C@@H](F)C4)cc3c2)o1
InChIInChI=1S/C22H26FN5O2/c1-13(2)26-19-6-7-28(12-18(19)23)22(29)27-21-9-17-8-15(4-5-16(17)10-25-21)20-11-24-14(3)30-20/h4-5,8-11,13,18-19,26H,6-7,12H2,1-3H3,(H,25,27,29)/t18-,19-/m0/s1
InChIKeyYAECRUXOGBZFEL-OALUTQOASA-N
XLogP4.14
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(isoquinolin-5-yl)-5-[4-(trifluoromethyl)phenyl]oxazol-2-amine
CID 49799400
(4-fluoro-2-(oxazol-2-yl)phenyl)((2S*,3R*)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)amino)piperidin-1-yl)methanone
CID 117630982
4-fluoro-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 132055838
1-(2,2-difluoropropyl)-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056242
4-(difluoromethoxy)-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]benzamide
CID 132056482
4-[(3-fluoroazetidin-1-yl)methyl]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 132056576
N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 132056599
2-(3-aminoazetidin-1-yl)-N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132057250
4-(dimethylamino)-N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559074
4-[2,2-difluoroethyl(methyl)amino]-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559080
N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 138559110
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559116

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide (CID 138559121) is (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)N4CC[C@H](NC(C)C)[C@@H](F)C4)cc3c2)o1.
What is the InChIKey of (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide?
The InChIKey is YAECRUXOGBZFEL-OALUTQOASA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-13(2)26-19-6-7-28(12-18(19)23)22(29)27-21-9-17-8-15(4-5-16(17)10-25-21)20-11-24-14(3)30-20/h4-5,8-11,13,18-19,26H,6-7,12H2,1-3H3,(H,25,27,29)/t18-,19-/m0/s1.
What are the key properties of (3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide?
(3S,4S)-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 4.14, 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-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(propan-2-ylamino)piperidine-1-carboxamide is sourced from PubChem (CID 138559121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).