4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide

C19H29F2N5O — CID 154793353

IUPAC4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC3CCCCC3(F)F)C2)c1C
InChIInChI=1S/C19H29F2N5O/c1-12-13(2)22-16(18(27)25(3)4)24-17(12)26-10-8-14(11-26)23-15-7-5-6-9-19(15,20)21/h14-15,23H,5-11H2,1-4H3/t14-,15?/m1/s1
InChIKeyNYFOGHWVTHQEMF-GICMACPYSA-N
MW381.47 g/mol
LogP2.54
Rot. Bonds4

About 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide

4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (PubChem CID 154793353) has the molecular formula C19H29F2N5O and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
PubChem CID154793353
Molecular FormulaC19H29F2N5O
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Name4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC3CCCCC3(F)F)C2)c1C
InChIInChI=1S/C19H29F2N5O/c1-12-13(2)22-16(18(27)25(3)4)24-17(12)26-10-8-14(11-26)23-15-7-5-6-9-19(15,20)21/h14-15,23H,5-11H2,1-4H3/t14-,15?/m1/s1
InChIKeyNYFOGHWVTHQEMF-GICMACPYSA-N
XLogP2.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The IUPAC name of 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide (CID 154793353) is 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide.
What is the SMILES notation for 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The canonical SMILES for 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](NC3CCCCC3(F)F)C2)c1C.
What is the InChIKey of 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
The InChIKey is NYFOGHWVTHQEMF-GICMACPYSA-N. The full InChI is InChI=1S/C19H29F2N5O/c1-12-13(2)22-16(18(27)25(3)4)24-17(12)26-10-8-14(11-26)23-15-7-5-6-9-19(15,20)21/h14-15,23H,5-11H2,1-4H3/t14-,15?/m1/s1.
What are the key properties of 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide?
4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide has a molecular weight of 381.47 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(2,2-difluorocyclohexyl)amino]pyrrolidin-1-yl]-N,N,5,6-tetramethylpyrimidine-2-carboxamide is sourced from PubChem (CID 154793353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).