N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

C23H28F2N6O2 — CID 169120540

IUPACN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESC[C@@H]1COCCN1c1ccn2ccc(C(=O)Nc3cn(C4CCCCC4)nc3C(F)F)c2n1
InChIInChI=1S/C23H28F2N6O2/c1-15-14-33-12-11-30(15)19-8-10-29-9-7-17(22(29)27-19)23(32)26-18-13-31(28-20(18)21(24)25)16-5-3-2-4-6-16/h7-10,13,15-16,21H,2-6,11-12,14H2,1H3,(H,26,32)/t15-/m1/s1
InChIKeyUPJJXCMHKKXTMW-OAHLLOKOSA-N
MW458.51 g/mol
LogP4.45
Rot. Bonds5

About N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 169120540) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID169120540
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC NameN-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESC[C@@H]1COCCN1c1ccn2ccc(C(=O)Nc3cn(C4CCCCC4)nc3C(F)F)c2n1
InChIInChI=1S/C23H28F2N6O2/c1-15-14-33-12-11-30(15)19-8-10-29-9-7-17(22(29)27-19)23(32)26-18-13-31(28-20(18)21(24)25)16-5-3-2-4-6-16/h7-10,13,15-16,21H,2-6,11-12,14H2,1H3,(H,26,32)/t15-/m1/s1
InChIKeyUPJJXCMHKKXTMW-OAHLLOKOSA-N
XLogP4.45
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 169120540) is N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is C[C@@H]1COCCN1c1ccn2ccc(C(=O)Nc3cn(C4CCCCC4)nc3C(F)F)c2n1.
What is the InChIKey of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is UPJJXCMHKKXTMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-15-14-33-12-11-30(15)19-8-10-29-9-7-17(22(29)27-19)23(32)26-18-13-31(28-20(18)21(24)25)16-5-3-2-4-6-16/h7-10,13,15-16,21H,2-6,11-12,14H2,1H3,(H,26,32)/t15-/m1/s1.
What are the key properties of N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 458.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]-2-[(3R)-3-methylmorpholin-4-yl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 169120540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).