(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

C18H19F2N7OS — CID 166462656

IUPAC(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
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)[C@@H]4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C18H19F2N7OS/c1-10-7-22-16(23-13-5-11(2)26-29-13)24-14(10)27-8-17(9-27,3-4-21)25-15(28)12-6-18(12,19)20/h5,7,12H,3,6,8-9H2,1-2H3,(H,25,28)(H,22,23,24)/t12-/m0/s1
InChIKeyFFIHAKAQDYUUKG-LBPRGKRZSA-N
MW419.46 g/mol
LogP2.54
Rot. Bonds6

About (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

(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 (PubChem CID 166462656) has the molecular formula C18H19F2N7OS and a molecular weight of 419.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166462656
Molecular FormulaC18H19F2N7OS
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name(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
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)[C@@H]4CC4(F)F)C3)n2)sn1
InChIInChI=1S/C18H19F2N7OS/c1-10-7-22-16(23-13-5-11(2)26-29-13)24-14(10)27-8-17(9-27,3-4-21)25-15(28)12-6-18(12,19)20/h5,7,12H,3,6,8-9H2,1-2H3,(H,25,28)(H,22,23,24)/t12-/m0/s1
InChIKeyFFIHAKAQDYUUKG-LBPRGKRZSA-N
XLogP2.54
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

JAK Inhibitor 31
CID 166462621
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 172460291
3-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]propanenitrile
CID 172462912
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-piperidin-1-ylazetidin-3-yl]acetonitrile
CID 172466038
2-[1-[5-Methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]-3-pyrrolidin-1-ylazetidin-3-yl]acetonitrile
CID 172467270
2-[3-[4-(2-Fluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664458
2-[3-(4-Fluoropiperidin-1-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664461
2-[3-[4-(2,2-Difluoroethyl)piperidin-1-yl]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664464
2-[3-(2,2-Difluoro-6-azaspiro[2.5]octan-6-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664466
2-[3-(2,2-Difluoro-5-azaspiro[2.5]octan-5-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664471
2-[3-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664473
2-[3-(6,6-Difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
CID 175664475

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NC(=O)[C@@H]4CC4(F)F)C3)n2)sn1.
What is the InChIKey of (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?
The InChIKey is FFIHAKAQDYUUKG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F2N7OS/c1-10-7-22-16(23-13-5-11(2)26-29-13)24-14(10)27-8-17(9-27,3-4-21)25-15(28)12-6-18(12,19)20/h5,7,12H,3,6,8-9H2,1-2H3,(H,25,28)(H,22,23,24)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.46 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166462656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).