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

C28H38FN9O — CID 154827278

IUPACcis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C(C)(C)C2)n1
InChIInChI=1S/C28H38FN9O/c1-16-10-23(34-24-11-17(2)36-37-24)35-26(32-16)19-6-8-22(28(4,5)12-19)27(39)33-18(3)20-7-9-25(30-13-20)38-15-21(29)14-31-38/h7,9-10,13-15,17-19,22,24,36-37H,6,8,11-12H2,1-5H3,(H,33,39)(H,32,34,35)/t17?,18-,19+,22-,24?/m0/s1
InChIKeySMFJMUVZUCFFBI-AWOLKKLSSA-N
MW535.67 g/mol
LogP3.92
Rot. Bonds7

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

cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 154827278) has the molecular formula C28H38FN9O and a molecular weight of 535.67 g/mol. Its IUPAC name is cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
PubChem CID154827278
Molecular FormulaC28H38FN9O
Molecular Weight535.67 g/mol
Exact Mass535.32
IUPAC Namecis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C(C)(C)C2)n1
InChIInChI=1S/C28H38FN9O/c1-16-10-23(34-24-11-17(2)36-37-24)35-26(32-16)19-6-8-22(28(4,5)12-19)27(39)33-18(3)20-7-9-25(30-13-20)38-15-21(29)14-31-38/h7,9-10,13-15,17-19,22,24,36-37H,6,8,11-12H2,1-5H3,(H,33,39)(H,32,34,35)/t17?,18-,19+,22-,24?/m0/s1
InChIKeySMFJMUVZUCFFBI-AWOLKKLSSA-N
XLogP3.92
TPSA121.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 154827278) is cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@@H]2CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C(C)(C)C2)n1.
What is the InChIKey of cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is SMFJMUVZUCFFBI-AWOLKKLSSA-N. The full InChI is InChI=1S/C28H38FN9O/c1-16-10-23(34-24-11-17(2)36-37-24)35-26(32-16)19-6-8-22(28(4,5)12-19)27(39)33-18(3)20-7-9-25(30-13-20)38-15-21(29)14-31-38/h7,9-10,13-15,17-19,22,24,36-37H,6,8,11-12H2,1-5H3,(H,33,39)(H,32,34,35)/t17?,18-,19+,22-,24?/m0/s1.
What are the key properties of cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).