N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide

C33H37F3N10O3 — CID 163215594

IUPACN-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
SMILESCc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(NC(=O)c4ccnc(NC5CCOCC5)n4)cc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C33H37F3N10O3/c1-19-20(2)29(44-43-28(19)27-7-13-38-45(27)3)46-14-8-21(9-15-46)39-30(47)24-5-4-23(18-25(24)33(34,35)36)40-31(48)26-6-12-37-32(42-26)41-22-10-16-49-17-11-22/h4-7,12-13,18,21-22H,8-11,14-17H2,1-3H3,(H,39,47)(H,40,48)(H,37,41,42)
InChIKeyDPQSMJZNDZJHTO-UHFFFAOYSA-N
MW678.72 g/mol
LogP4.54
Rot. Bonds8

About N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide

N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide (PubChem CID 163215594) has the molecular formula C33H37F3N10O3 and a molecular weight of 678.72 g/mol. Its IUPAC name is N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
PubChem CID163215594
Molecular FormulaC33H37F3N10O3
Molecular Weight678.72 g/mol
Exact Mass678.30
IUPAC NameN-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide
SMILESCc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(NC(=O)c4ccnc(NC5CCOCC5)n4)cc3C(F)(F)F)CC2)c1C
InChIInChI=1S/C33H37F3N10O3/c1-19-20(2)29(44-43-28(19)27-7-13-38-45(27)3)46-14-8-21(9-15-46)39-30(47)24-5-4-23(18-25(24)33(34,35)36)40-31(48)26-6-12-37-32(42-26)41-22-10-16-49-17-11-22/h4-7,12-13,18,21-22H,8-11,14-17H2,1-3H3,(H,39,47)(H,40,48)(H,37,41,42)
InChIKeyDPQSMJZNDZJHTO-UHFFFAOYSA-N
XLogP4.54
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.72
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide (CID 163215594) is N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide is Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccc(NC(=O)c4ccnc(NC5CCOCC5)n4)cc3C(F)(F)F)CC2)c1C.
What is the InChIKey of N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
The InChIKey is DPQSMJZNDZJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N10O3/c1-19-20(2)29(44-43-28(19)27-7-13-38-45(27)3)46-14-8-21(9-15-46)39-30(47)24-5-4-23(18-25(24)33(34,35)36)40-31(48)26-6-12-37-32(42-26)41-22-10-16-49-17-11-22/h4-7,12-13,18,21-22H,8-11,14-17H2,1-3H3,(H,39,47)(H,40,48)(H,37,41,42).
What are the key properties of N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide?
N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide has a molecular weight of 678.72 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]carbamoyl]-3-(trifluoromethyl)phenyl]-2-(oxan-4-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 163215594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).