4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide

C19H25F2N7OS — CID 176723578

IUPAC4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CNCC4(F)F)C3)n2)sn1
InChIInChI=1S/C19H25F2N7OS/c1-11-5-23-17(25-14-4-12(2)27-30-14)26-15(11)28-9-18(3,10-28)7-24-16(29)13-6-22-8-19(13,20)21/h4-5,13,22H,6-10H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyTYRFVPPFKXNRHZ-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.09
Rot. Bonds6

About 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide

4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide (PubChem CID 176723578) has the molecular formula C19H25F2N7OS and a molecular weight of 437.52 g/mol. Its IUPAC name is 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide
PubChem CID176723578
Molecular FormulaC19H25F2N7OS
Molecular Weight437.52 g/mol
Exact Mass437.18
IUPAC Name4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CNCC4(F)F)C3)n2)sn1
InChIInChI=1S/C19H25F2N7OS/c1-11-5-23-17(25-14-4-12(2)27-30-14)26-15(11)28-9-18(3,10-28)7-24-16(29)13-6-22-8-19(13,20)21/h4-5,13,22H,6-10H2,1-3H3,(H,24,29)(H,23,25,26)
InChIKeyTYRFVPPFKXNRHZ-UHFFFAOYSA-N
XLogP2.09
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(1S)-2,2-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 166462634
1-[3-(Cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 166462635
(1S)-N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 166462656
2,2-difluoro-N-[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]cyclopropane-1-carboxamide
CID 166462657
1-[3-(Cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3-(1,2,2-trifluoroethyl)urea
CID 175542487
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-[3-(trifluoromethyl)pyrrolidin-1-yl]azetidin-3-yl]acetonitrile
CID 176723497
N-[4-[3-(2-fluoroethyl)azetidin-1-yl]-5-methylpyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
CID 176723549
N-[4-[3-(2,2-difluoroethyl)-3-methylazetidin-1-yl]-5-methylpyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
CID 176723587
N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-3,3-difluorocyclohexane-1-carboxamide
CID 176723602
Tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 176723608
Tert-butyl 3,3-difluoro-4-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 176723641
N-[3-(cyanomethyl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 176723702

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide (CID 176723578) is 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide is Cc1cc(Nc2ncc(C)c(N3CC(C)(CNC(=O)C4CNCC4(F)F)C3)n2)sn1.
What is the InChIKey of 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is TYRFVPPFKXNRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N7OS/c1-11-5-23-17(25-14-4-12(2)27-30-14)26-15(11)28-9-18(3,10-28)7-24-16(29)13-6-22-8-19(13,20)21/h4-5,13,22H,6-10H2,1-3H3,(H,24,29)(H,23,25,26).
What are the key properties of 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide?
4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[[3-methyl-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 176723578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).