(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

C21H25FN6OS — CID 138559175

IUPAC(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
SMILES[2H]C([2H])([2H])C(N[C@H]1CCN(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)C[C@@H]1F)C([2H])([2H])[2H]
InChIInChI=1S/C21H25FN6OS/c1-12(2)24-18-6-7-28(11-17(18)22)21(29)25-19-9-16-8-14(4-5-15(16)10-23-19)20-27-26-13(3)30-20/h4-5,8-10,12,17-18,24H,6-7,11H2,1-3H3,(H,23,25,29)/t17-,18-/m0/s1/i1D3,2D3
InChIKeyCIIAADPFFHVOER-WJKBSLEDSA-N
MW434.57 g/mol
LogP4.00
Rot. Bonds6

About (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

(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 (PubChem CID 138559175) has the molecular formula C21H25FN6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138559175
Molecular FormulaC21H25FN6OS
Molecular Weight434.57 g/mol
Exact Mass434.22
IUPAC Name(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
SMILES[2H]C([2H])([2H])C(N[C@H]1CCN(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)C[C@@H]1F)C([2H])([2H])[2H]
InChIInChI=1S/C21H25FN6OS/c1-12(2)24-18-6-7-28(11-17(18)22)21(29)25-19-9-16-8-14(4-5-15(16)10-23-19)20-27-26-13(3)30-20/h4-5,8-10,12,17-18,24H,6-7,11H2,1-3H3,(H,23,25,29)/t17-,18-/m0/s1/i1D3,2D3
InChIKeyCIIAADPFFHVOER-WJKBSLEDSA-N
XLogP4.00
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

1-Ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
CID 67448852
1-Ethyl-3-(8-methyl-5-pyridin-3-ylisoquinolin-3-yl)urea
CID 67448308
1-Ethyl-3-(8-methyl-5-pyridin-4-ylisoquinolin-3-yl)urea
CID 67449276
1-Ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride
CID 67452661
1-(7-(5-Fluoro-2-methylphenyl)isoquinolin-3-yl)-3-isopropylurea
CID 67974336
1-Methyl-3-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]urea
CID 68095754
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 132056699
1-Ethyl-3-(5-pyridin-3-ylisoquinolin-3-yl)urea
CID 137639847
4-fluoro-1-(2-methylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132055454
2-fluoro-2-methyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propanamide
CID 132055475
1-(2-fluoroethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132055524
1-ethyl-N-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132055567

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])C(N[C@H]1CCN(C(=O)Nc2cc3cc(-c4nnc(C)s4)ccc3cn2)C[C@@H]1F)C([2H])([2H])[2H].
What is the InChIKey of (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?
The InChIKey is CIIAADPFFHVOER-WJKBSLEDSA-N. The full InChI is InChI=1S/C21H25FN6OS/c1-12(2)24-18-6-7-28(11-17(18)22)21(29)25-19-9-16-8-14(4-5-15(16)10-23-19)20-27-26-13(3)30-20/h4-5,8-10,12,17-18,24H,6-7,11H2,1-3H3,(H,23,25,29)/t17-,18-/m0/s1/i1D3,2D3.
What are the key properties of (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?
(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 has a molecular weight of 434.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138559175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).