tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

C21H25ClFN5O4 — CID 139446145

IUPACtert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)N(c2ccc(F)cc2NC(=O)c2ccnc(Cl)n2)C1
InChIInChI=1S/C21H25ClFN5O4/c1-21(2,3)32-20(31)25-13-9-14(11-29)28(10-13)17-5-4-12(23)8-16(17)26-18(30)15-6-7-24-19(22)27-15/h4-8,13-14,29H,9-11H2,1-3H3,(H,25,31)(H,26,30)/t13-,14-/m0/s1
InChIKeyRVJFLKPHEMVWQS-KBPBESRZSA-N
MW465.91 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (PubChem CID 139446145) has the molecular formula C21H25ClFN5O4 and a molecular weight of 465.91 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
PubChem CID139446145
Molecular FormulaC21H25ClFN5O4
Molecular Weight465.91 g/mol
Exact Mass465.16
IUPAC Nametert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)N(c2ccc(F)cc2NC(=O)c2ccnc(Cl)n2)C1
InChIInChI=1S/C21H25ClFN5O4/c1-21(2,3)32-20(31)25-13-9-14(11-29)28(10-13)17-5-4-12(23)8-16(17)26-18(30)15-6-7-24-19(22)27-15/h4-8,13-14,29H,9-11H2,1-3H3,(H,25,31)(H,26,30)/t13-,14-/m0/s1
InChIKeyRVJFLKPHEMVWQS-KBPBESRZSA-N
XLogP2.99
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
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tert-butyl N-[1-[(4-fluorophenyl)methyl]-5-methylpiperidin-3-yl]carbamate
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tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
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tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
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tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-[(2,4-difluorophenyl)methyl]-5,6-di(ethylidene)piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate (CID 139446145) is tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)N(c2ccc(F)cc2NC(=O)c2ccnc(Cl)n2)C1.
What is the InChIKey of tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is RVJFLKPHEMVWQS-KBPBESRZSA-N. The full InChI is InChI=1S/C21H25ClFN5O4/c1-21(2,3)32-20(31)25-13-9-14(11-29)28(10-13)17-5-4-12(23)8-16(17)26-18(30)15-6-7-24-19(22)27-15/h4-8,13-14,29H,9-11H2,1-3H3,(H,25,31)(H,26,30)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 465.91 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5S)-1-[2-[(2-chloropyrimidine-4-carbonyl)amino]-4-fluorophenyl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 139446145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).