trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide

C24H30ClN7O — CID 175141739

IUPACtrans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide
SMILESCn1ccc([C@H]2CCC[C@](N)(C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C2)n1
InChIInChI=1S/C24H30ClN7O/c1-23(2)11-20-17(12-28-32(20)14-23)16-9-21(27-13-18(16)25)29-22(33)24(26)7-4-5-15(10-24)19-6-8-31(3)30-19/h6,8-9,12-13,15H,4-5,7,10-11,14,26H2,1-3H3,(H,27,29,33)/t15-,24+/m0/s1
InChIKeyWFZZXRWZZLKFAQ-IZHWHUGBSA-N
MW468.01 g/mol
LogP3.91
Rot. Bonds4

About trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide

trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide (PubChem CID 175141739) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide
PubChem CID175141739
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Nametrans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide
SMILESCn1ccc([C@H]2CCC[C@](N)(C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C2)n1
InChIInChI=1S/C24H30ClN7O/c1-23(2)11-20-17(12-28-32(20)14-23)16-9-21(27-13-18(16)25)29-22(33)24(26)7-4-5-15(10-24)19-6-8-31(3)30-19/h6,8-9,12-13,15H,4-5,7,10-11,14,26H2,1-3H3,(H,27,29,33)/t15-,24+/m0/s1
InChIKeyWFZZXRWZZLKFAQ-IZHWHUGBSA-N
XLogP3.91
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide (CID 175141739) is trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide is Cn1ccc([C@H]2CCC[C@](N)(C(=O)Nc3cc(-c4cnn5c4CC(C)(C)C5)c(Cl)cn3)C2)n1.
What is the InChIKey of trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide?
The InChIKey is WFZZXRWZZLKFAQ-IZHWHUGBSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-23(2)11-20-17(12-28-32(20)14-23)16-9-21(27-13-18(16)25)29-22(33)24(26)7-4-5-15(10-24)19-6-8-31(3)30-19/h6,8-9,12-13,15H,4-5,7,10-11,14,26H2,1-3H3,(H,27,29,33)/t15-,24+/m0/s1.
What are the key properties of trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide?
trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide has a molecular weight of 468.01 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-amino-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-3-(1-methylpyrazol-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 175141739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).