1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide

C16H21F3N6O — CID 138007482

IUPAC1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(N[C@@H](C)CCNC(=O)c2cnn(C)c2C)n1
InChIInChI=1S/C16H21F3N6O/c1-9(5-6-20-14(26)12-8-21-25(4)11(12)3)22-15-23-10(2)7-13(24-15)16(17,18)19/h7-9H,5-6H2,1-4H3,(H,20,26)(H,22,23,24)/t9-/m0/s1
InChIKeyYDXHAYXHTWQXJO-VIFPVBQESA-N
MW370.38 g/mol
LogP2.47
Rot. Bonds6

About 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide

1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide (PubChem CID 138007482) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide
PubChem CID138007482
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)nc(N[C@@H](C)CCNC(=O)c2cnn(C)c2C)n1
InChIInChI=1S/C16H21F3N6O/c1-9(5-6-20-14(26)12-8-21-25(4)11(12)3)22-15-23-10(2)7-13(24-15)16(17,18)19/h7-9H,5-6H2,1-4H3,(H,20,26)(H,22,23,24)/t9-/m0/s1
InChIKeyYDXHAYXHTWQXJO-VIFPVBQESA-N
XLogP2.47
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 1097803
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CID 19440633
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CID 2821149
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CID 3113009
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CID 29084238
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CID 45809702
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CID 53561207
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CID 56722336

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide (CID 138007482) is 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide is Cc1cc(C(F)(F)F)nc(N[C@@H](C)CCNC(=O)c2cnn(C)c2C)n1.
What is the InChIKey of 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide?
The InChIKey is YDXHAYXHTWQXJO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-9(5-6-20-14(26)12-8-21-25(4)11(12)3)22-15-23-10(2)7-13(24-15)16(17,18)19/h7-9H,5-6H2,1-4H3,(H,20,26)(H,22,23,24)/t9-/m0/s1.
What are the key properties of 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide?
1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[(3S)-3-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]pyrazole-4-carboxamide is sourced from PubChem (CID 138007482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).