tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C34H35F4N5O3 — CID 126665725

IUPACtert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCN(C1CC1)C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C34H35F4N5O3/c1-33(2,3)46-32(45)39-20-21-9-8-12-25(17-21)43-28(19-29(41-43)34(36,37)38)31(44)40-27-18-23(13-16-26(27)35)30(42(4)24-14-15-24)22-10-6-5-7-11-22/h5-13,16-19,24,30H,14-15,20H2,1-4H3,(H,39,45)(H,40,44)
InChIKeySPNFMPRWBUHMTF-UHFFFAOYSA-N
MW637.68 g/mol
LogP7.49
Rot. Bonds9

About tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126665725) has the molecular formula C34H35F4N5O3 and a molecular weight of 637.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID126665725
Molecular FormulaC34H35F4N5O3
Molecular Weight637.68 g/mol
Exact Mass637.27
IUPAC Nametert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCN(C1CC1)C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C34H35F4N5O3/c1-33(2,3)46-32(45)39-20-21-9-8-12-25(17-21)43-28(19-29(41-43)34(36,37)38)31(44)40-27-18-23(13-16-26(27)35)30(42(4)24-14-15-24)22-10-6-5-7-11-22/h5-13,16-19,24,30H,14-15,20H2,1-4H3,(H,39,45)(H,40,44)
InChIKeySPNFMPRWBUHMTF-UHFFFAOYSA-N
XLogP7.49
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665717
tert-butyl N-[3-[cyclopropylmethoxy-[4-fluoro-3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamate
CID 126688888
tert-butyl N-[[3-[5-[[5-[(S)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 155092151
1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(4-cyanophenyl)-[cyclopropyl(methyl)amino]methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 175773771
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylphenyl)methyl]carbamic acid
CID 126665686
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid
CID 126665543
tert-butyl N-[[3-[5-[[5-(3-cyclopropyl-1-methylsulfonyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 175579512
tert-butyl N-[[3-[5-[(3-benzylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126665554
tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126689470
tert-butyl N-[[3-[5-[[3-[phenyl-(propan-2-ylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 118355706
[3-[5-[[2-fluoro-5-[hydroxy(pyridin-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 175102738
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 126665725) is tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CN(C1CC1)C(c1ccccc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is SPNFMPRWBUHMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N5O3/c1-33(2,3)46-32(45)39-20-21-9-8-12-25(17-21)43-28(19-29(41-43)34(36,37)38)31(44)40-27-18-23(13-16-26(27)35)30(42(4)24-14-15-24)22-10-6-5-7-11-22/h5-13,16-19,24,30H,14-15,20H2,1-4H3,(H,39,45)(H,40,44).
What are the key properties of tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 637.68 g/mol, XLogP of 7.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[5-[[5-[[cyclopropyl(methyl)amino]-phenylmethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126665725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).