[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate

C19H25F2N5O3S — CID 154616469

IUPAC[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C(C)(F)F)C3)[nH]n2)s1
InChIInChI=1S/C19H25F2N5O3S/c1-10(19(3,20)21)23-18(28)29-13-5-4-12(6-13)15-8-16(26-25-15)24-17(27)7-14-9-22-11(2)30-14/h8-10,12-13H,4-7H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t10?,12-,13+/m0/s1
InChIKeyKVWDUCSNDVVLDF-HEVMSJOKSA-N
MW441.50 g/mol
LogP3.76
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate

[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate (PubChem CID 154616469) has the molecular formula C19H25F2N5O3S and a molecular weight of 441.50 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
PubChem CID154616469
Molecular FormulaC19H25F2N5O3S
Molecular Weight441.50 g/mol
Exact Mass441.16
IUPAC Name[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate
SMILESCc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C(C)(F)F)C3)[nH]n2)s1
InChIInChI=1S/C19H25F2N5O3S/c1-10(19(3,20)21)23-18(28)29-13-5-4-12(6-13)15-8-16(26-25-15)24-17(27)7-14-9-22-11(2)30-14/h8-10,12-13H,4-7H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t10?,12-,13+/m0/s1
InChIKeyKVWDUCSNDVVLDF-HEVMSJOKSA-N
XLogP3.76
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate with MolForge

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Related Compounds

US11014911, Example 159
CID 154616828
US11014911, Example 2
CID 154616857
US11014911, Example 378
CID 154616506
US11014911, Example 216
CID 154616536
US11014911, Example 394
CID 154616540
US11014911, Example 407
CID 154616606
US11014911, Example 380
CID 154616608
US11014911, Example 400
CID 154616663
US11014911, Example 413
CID 154616858
US11014911, Example 92
CID 155040541
US11014911, Example 79
CID 155040544
US11014911, Example 381
CID 155040579

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate (CID 154616469) is [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate is Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C(C)(F)F)C3)[nH]n2)s1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?
The InChIKey is KVWDUCSNDVVLDF-HEVMSJOKSA-N. The full InChI is InChI=1S/C19H25F2N5O3S/c1-10(19(3,20)21)23-18(28)29-13-5-4-12(6-13)15-8-16(26-25-15)24-17(27)7-14-9-22-11(2)30-14/h8-10,12-13H,4-7H2,1-3H3,(H,23,28)(H2,24,25,26,27)/t10?,12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate has a molecular weight of 441.50 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(2-methyl-1,3-thiazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3,3-difluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).