cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide

C29H39FN8O2 — CID 154827280

IUPACcis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C(C)(C)C2)c1
InChIInChI=1S/C29H39FN8O2/c1-17-10-23(34-24(11-17)35-25-12-18(2)36-37-25)29(40)9-8-22(28(4,5)16-29)27(39)33-19(3)20-6-7-26(31-13-20)38-15-21(30)14-32-38/h6-7,10-11,13-15,18-19,22,25,36-37,40H,8-9,12,16H2,1-5H3,(H,33,39)(H,34,35)/t18?,19-,22-,25?,29-/m0/s1
InChIKeySPHUVLYZXLTEND-UUJTZTDHSA-N
MW550.68 g/mol
LogP3.63
Rot. Bonds7

About cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide

cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 154827280) has the molecular formula C29H39FN8O2 and a molecular weight of 550.68 g/mol. Its IUPAC name is cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID154827280
Molecular FormulaC29H39FN8O2
Molecular Weight550.68 g/mol
Exact Mass550.32
IUPAC Namecis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C(C)(C)C2)c1
InChIInChI=1S/C29H39FN8O2/c1-17-10-23(34-24(11-17)35-25-12-18(2)36-37-25)29(40)9-8-22(28(4,5)16-29)27(39)33-19(3)20-6-7-26(31-13-20)38-15-21(30)14-32-38/h6-7,10-11,13-15,18-19,22,25,36-37,40H,8-9,12,16H2,1-5H3,(H,33,39)(H,34,35)/t18?,19-,22-,25?,29-/m0/s1
InChIKeySPHUVLYZXLTEND-UUJTZTDHSA-N
XLogP3.63
TPSA129.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (CID 154827280) is cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C(C)(C)C2)c1.
What is the InChIKey of cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is SPHUVLYZXLTEND-UUJTZTDHSA-N. The full InChI is InChI=1S/C29H39FN8O2/c1-17-10-23(34-24(11-17)35-25-12-18(2)36-37-25)29(40)9-8-22(28(4,5)16-29)27(39)33-19(3)20-6-7-26(31-13-20)38-15-21(30)14-32-38/h6-7,10-11,13-15,18-19,22,25,36-37,40H,8-9,12,16H2,1-5H3,(H,33,39)(H,34,35)/t18?,19-,22-,25?,29-/m0/s1.
What are the key properties of cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 550.68 g/mol, XLogP of 3.63, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).