N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

C21H19F5N6OS2 — CID 59352879

IUPACN-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cnc(Nc2cc(N3CCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1
InChIInChI=1S/C21H19F5N6OS2/c1-12-10-27-18(34-12)29-15-8-16(32-7-6-20(22,23)11-32)31-19(30-15)35-14-4-2-13(3-5-14)28-17(33)9-21(24,25)26/h2-5,8,10H,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30,31)
InChIKeyLRAFLOGMTPLAKP-UHFFFAOYSA-N
MW530.55 g/mol
LogP5.87
Rot. Bonds7

About N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (PubChem CID 59352879) has the molecular formula C21H19F5N6OS2 and a molecular weight of 530.55 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
PubChem CID59352879
Molecular FormulaC21H19F5N6OS2
Molecular Weight530.55 g/mol
Exact Mass530.10
IUPAC NameN-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide
SMILESCc1cnc(Nc2cc(N3CCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1
InChIInChI=1S/C21H19F5N6OS2/c1-12-10-27-18(34-12)29-15-8-16(32-7-6-20(22,23)11-32)31-19(30-15)35-14-4-2-13(3-5-14)28-17(33)9-21(24,25)26/h2-5,8,10H,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30,31)
InChIKeyLRAFLOGMTPLAKP-UHFFFAOYSA-N
XLogP5.87
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide (CID 59352879) is N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is Cc1cnc(Nc2cc(N3CCC(F)(F)C3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)s1.
What is the InChIKey of N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
The InChIKey is LRAFLOGMTPLAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N6OS2/c1-12-10-27-18(34-12)29-15-8-16(32-7-6-20(22,23)11-32)31-19(30-15)35-14-4-2-13(3-5-14)28-17(33)9-21(24,25)26/h2-5,8,10H,6-7,9,11H2,1H3,(H,28,33)(H,27,29,30,31).
What are the key properties of N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide?
N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 530.55 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 59352879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).