3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide

C32H29F2N5O2 — CID 90162611

IUPAC3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C=Nc3ccc(CN)cc32)c1
InChIInChI=1S/C32H29F2N5O2/c1-36-32(41)22-5-2-4-21(14-22)26-6-3-9-37-31(26)29(13-20-10-24(33)16-25(34)11-20)39-30(40)15-23-18-38-28-8-7-19(17-35)12-27(23)28/h2-12,14,16,18,23,29H,13,15,17,35H2,1H3,(H,36,41)(H,39,40)/t23?,29-/m0/s1
InChIKeyQAXKMUYNRPWTCY-IZCXSWDTSA-N
MW553.61 g/mol
LogP5.13
Rot. Bonds9

About 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide

3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide (PubChem CID 90162611) has the molecular formula C32H29F2N5O2 and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
PubChem CID90162611
Molecular FormulaC32H29F2N5O2
Molecular Weight553.61 g/mol
Exact Mass553.23
IUPAC Name3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C=Nc3ccc(CN)cc32)c1
InChIInChI=1S/C32H29F2N5O2/c1-36-32(41)22-5-2-4-21(14-22)26-6-3-9-37-31(26)29(13-20-10-24(33)16-25(34)11-20)39-30(40)15-23-18-38-28-8-7-19(17-35)12-27(23)28/h2-12,14,16,18,23,29H,13,15,17,35H2,1H3,(H,36,41)(H,39,40)/t23?,29-/m0/s1
InChIKeyQAXKMUYNRPWTCY-IZCXSWDTSA-N
XLogP5.13
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide (CID 90162611) is 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C=Nc3ccc(CN)cc32)c1.
What is the InChIKey of 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
The InChIKey is QAXKMUYNRPWTCY-IZCXSWDTSA-N. The full InChI is InChI=1S/C32H29F2N5O2/c1-36-32(41)22-5-2-4-21(14-22)26-6-3-9-37-31(26)29(13-20-10-24(33)16-25(34)11-20)39-30(40)15-23-18-38-28-8-7-19(17-35)12-27(23)28/h2-12,14,16,18,23,29H,13,15,17,35H2,1H3,(H,36,41)(H,39,40)/t23?,29-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide?
3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide has a molecular weight of 553.61 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[2-[5-(aminomethyl)-3H-indol-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide is sourced from PubChem (CID 90162611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).