N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

C30H30F3N5O2 — CID 118125157

IUPACN-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(C1CC1)N1CCC(c2cccc(NC(=O)N3CCCNc4ccc(-c5cccc(C(F)(F)F)c5)nc43)c2)C1
InChIInChI=1S/C30H30F3N5O2/c31-30(32,33)23-6-1-5-21(16-23)25-10-11-26-27(36-25)38(14-3-13-34-26)29(40)35-24-7-2-4-20(17-24)22-12-15-37(18-22)28(39)19-8-9-19/h1-2,4-7,10-11,16-17,19,22,34H,3,8-9,12-15,18H2,(H,35,40)
InChIKeyMJDFZQPRCRPYID-UHFFFAOYSA-N
MW549.60 g/mol
LogP6.35
Rot. Bonds4

About N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide

N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 118125157) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID118125157
Molecular FormulaC30H30F3N5O2
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC NameN-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESO=C(C1CC1)N1CCC(c2cccc(NC(=O)N3CCCNc4ccc(-c5cccc(C(F)(F)F)c5)nc43)c2)C1
InChIInChI=1S/C30H30F3N5O2/c31-30(32,33)23-6-1-5-21(16-23)25-10-11-26-27(36-25)38(14-3-13-34-26)29(40)35-24-7-2-4-20(17-24)22-12-15-37(18-22)28(39)19-8-9-19/h1-2,4-7,10-11,16-17,19,22,34H,3,8-9,12-15,18H2,(H,35,40)
InChIKeyMJDFZQPRCRPYID-UHFFFAOYSA-N
XLogP6.35
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 118125157) is N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is O=C(C1CC1)N1CCC(c2cccc(NC(=O)N3CCCNc4ccc(-c5cccc(C(F)(F)F)c5)nc43)c2)C1.
What is the InChIKey of N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is MJDFZQPRCRPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c31-30(32,33)23-6-1-5-21(16-23)25-10-11-26-27(36-25)38(14-3-13-34-26)29(40)35-24-7-2-4-20(17-24)22-12-15-37(18-22)28(39)19-8-9-19/h1-2,4-7,10-11,16-17,19,22,34H,3,8-9,12-15,18H2,(H,35,40).
What are the key properties of N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide?
N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118125157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).