3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide

C23H30N6O — CID 89470809

IUPAC3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCC(C)(N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C23H30N6O/c1-23(2,16-8-9-16)27-18-10-11-20(15(12-18)13-24)29-14-19(21(25)30)22(28-29)26-17-6-4-3-5-7-17/h3-7,14-16,18,20,27H,8-12H2,1-2H3,(H2,25,30)(H,26,28)/t15-,18+,20?/m1/s1
InChIKeyKTTLMINIKJXITN-GSPDCJABSA-N
MW406.53 g/mol
LogP3.74
Rot. Bonds7

About 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide

3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470809) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89470809
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCC(C)(N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1)C1CC1
InChIInChI=1S/C23H30N6O/c1-23(2,16-8-9-16)27-18-10-11-20(15(12-18)13-24)29-14-19(21(25)30)22(28-29)26-17-6-4-3-5-7-17/h3-7,14-16,18,20,27H,8-12H2,1-2H3,(H2,25,30)(H,26,28)/t15-,18+,20?/m1/s1
InChIKeyKTTLMINIKJXITN-GSPDCJABSA-N
XLogP3.74
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide (CID 89470809) is 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide is CC(C)(N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccccc3)n2)[C@@H](C#N)C1)C1CC1.
What is the InChIKey of 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is KTTLMINIKJXITN-GSPDCJABSA-N. The full InChI is InChI=1S/C23H30N6O/c1-23(2,16-8-9-16)27-18-10-11-20(15(12-18)13-24)29-14-19(21(25)30)22(28-29)26-17-6-4-3-5-7-17/h3-7,14-16,18,20,27H,8-12H2,1-2H3,(H2,25,30)(H,26,28)/t15-,18+,20?/m1/s1.
What are the key properties of 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[(2S,4S)-2-cyano-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).